diethyl (12cS,12dS)-2,7-ditert-butyl-12c,12d-dimethyl-benzo[e]pyrene-10,11-dicarboxylate

Systemtic Name: diethyl (12cS,12dS)-2,7-ditert-butyl-12c,12d-dimethyl-benzo[e]pyrene-10,11-dicarboxylate Openeye Name: diethyl (12cS,12dS)-2,7-ditert-butyl-12c,12d-dimethyl-benzo[e]pyrene-10,11-dicarboxylate CAS Name: (12cS,12dS)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10,11-dicarboxylic acid diethyl ester IUPAC Name: diethyl (12cS,12dS)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10,11-dicarboxylate Traditional Name: (12cS,12dS)-2,7-ditert-butyl-12c,12d-dimethyl-benzo[e]pyrene-10,11-dicarboxylic acid diethyl ester Formula: C36H42O4 MolecularWeight: 538.71628

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC2=C3C=C(C=C4C3(C5(C(=CC(=CC5=C2C=C1C(=O)OCC)C(C)(C)C)C=C4)C)C)C(C)(C)C

Isomeric SMILES

CCOC(=O)C1=CC2=C3C=C(C=C4[C@@]3([C@]5(C(=CC(=CC5=C2C=C1C(=O)OCC)C(C)(C)C)C=C4)C)C)C(C)(C)C

InChI

InChI=1S/C36H42O4/c1-11-39-31(37)27-19-25-26(20-28(27)32(38)40-12-2)30-18-24(34(6,7)8)16-22-14-13-21-15-23(33(3,4)5)17-29(25)35(21,9)36(22,30)10/h13-20H,11-12H2,1-10H3/t35-,36-/m0/s1